Comparative Analysis of Monte Carlo Methods via the Example of Calculating the Complex Dynamics of a Lattice Model for a Chemical Reaction

摘要

Complex oscillating dynamics of a microscopic model of a chemical reaction occurring on the surface of a catalyst is calculated using Monte Carlo methods. The five most common algorithms are used and complexity and efficiency of each of them are assessed. It is shown that the calculation time can vary by more than two orders of magnitude. The most efficient Monte Carlo algorithm is identified. Using it, mechanisms of the emergence of oscillations and waves at the microlevel in the lattice model containing millions of nodes are investigated.